2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate

C28H24FN7O3S2 — CID 58346423

IUPAC2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C28H24FN7O3S2/c1-41(37,38)39-10-9-35-24-8-6-21-25-27(30-16-31-28(25)40-26(21)22(24)14-33-35)34-20-5-7-23-18(12-20)13-32-36(23)15-17-3-2-4-19(29)11-17/h2-5,7,11-14,16H,6,8-10,15H2,1H3,(H,30,31,34)
InChIKeyCICIDMRQHUFQTO-UHFFFAOYSA-N
MW589.68 g/mol
LogP4.91
Rot. Bonds8

About 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate

2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate (PubChem CID 58346423) has the molecular formula C28H24FN7O3S2 and a molecular weight of 589.68 g/mol. Its IUPAC name is 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate
PubChem CID58346423
Molecular FormulaC28H24FN7O3S2
Molecular Weight589.68 g/mol
Exact Mass589.14
IUPAC Name2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C28H24FN7O3S2/c1-41(37,38)39-10-9-35-24-8-6-21-25-27(30-16-31-28(25)40-26(21)22(24)14-33-35)34-20-5-7-23-18(12-20)13-32-36(23)15-17-3-2-4-19(29)11-17/h2-5,7,11-14,16H,6,8-10,15H2,1H3,(H,30,31,34)
InChIKeyCICIDMRQHUFQTO-UHFFFAOYSA-N
XLogP4.91
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate?
The IUPAC name of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate (CID 58346423) is 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate?
The InChIKey is CICIDMRQHUFQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O3S2/c1-41(37,38)39-10-9-35-24-8-6-21-25-27(30-16-31-28(25)40-26(21)22(24)14-33-35)34-20-5-7-23-18(12-20)13-32-36(23)15-17-3-2-4-19(29)11-17/h2-5,7,11-14,16H,6,8-10,15H2,1H3,(H,30,31,34).
What are the key properties of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate?
2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate has a molecular weight of 589.68 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 58346423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).